A self-interaction corrected pseudopotential scheme for magnetic and strongly-correlated systems

Abstract

Local-spin-density functional calculations may be affected by severe errors when applied to the study of magnetic and strongly-correlated materials. Some of these faults can be traced back to the presence of the spurious self-interaction in the density functional. Since the application of a fully self-consistent self-interaction correction is highly demanding even for moderately large systems, we pursue a strategy of approximating the self-interaction corrected potential with a non-local, pseudopotential-like projector, first generated within the isolated atom and then updated during the self-consistent cycle in the crystal. This scheme, whose implementation is totally uncomplicated and particularly suited for the pseudopotental formalism, dramatically improves the LSDA results for a variety of compounds with a minimal increase of computing cost.

18 pages, 14 figures

Cited by in corpus (67)

• Hubbard-corrected DFT energy functionals: the LDA+U description of correlated systems
• An approximation to density functional theory for an accurate calculation of band-gaps of semiconductors
• Self-interaction errors in density functional calculations of electronic transport
• Koopmans' condition for density-functional theory
• Screened hybrid functional applied to 3d^0-->3d^8 transition-metal perovskites LaMO3 (M=Sc-Cu): influence of the exchange mixing parameter on the structural, electronic and magnetic properties
• Atomic self-interaction correction for molecules and solids
• Electronic properties of bulk and thin film SrRuO${}_3$: a search for the metal-insulator transition
• Impurity-Ion pair induced high-temperature ferromagnetism in Co-doped ZnO
• Hybrid functional study of proper and improper multiferroics
• First principles study of electronic and structural properties of CuO
• Polarization, piezoelectric constants and elastic constants of ZnO, MgO and CdO
• Effects of self-interaction corrections on the transport properties of phenyl-based molecular junctions
• Efficient atomic self-interaction correction scheme for non-equilibrium quantum transport
• Unraveling the Jahn-Teller effect in Mn doped GaN using the Heyd-Scuseria-Ernzerhof hybrid functional
• Different origin of the ferromagnetic order in (Ga,Mn)As and (Ga,Mn)N
• Influence of Functional Groups on Charge Transport in Molecular Junctions
• Recent progress in first-principles studies of magnetoelectric multiferroics
• Fundamental gaps with approximate density functionals: the derivative discontinuity revealed from ensemble considerations
• A variational pseudo-self-interaction correction approach: ab-initio description of correlated oxides and molecules
• Quantum Theory of Rare-Earth Magnets
• Exchange interactions and magnetic phases of transition metal oxides: benchmarking advanced ab initio methods
• Where Does the Density Localize? Convergent Behavior for Global Hybrids, Range Separation, and DFT+U
• Electronic structure of rare-earth impurities in GaAs and GaN
• Mott Transition of MnO under Pressure: Comparison of Correlated Band Theories
• Revisiting the Mn-doped Ge using the Heyd-Scuseria-Ernzerhof hybrid functional
• Ideal, Defective, and Gold--Promoted Rutile TiO2(110) Surfaces: Structures, Energies, Dynamics, and Thermodynamics from PBE+U
• Strong-correlation effects in Born effective charges
• Dynamical Mean Field Studies of Infinite Layer Nickelates: Physics Results and Methodological Implications
• Exchange Interaction and $T_c$ in Alkaline-earth-metal-oxide-based DMS without Magnetic Impurities: First Principle Pseudo-SIC and Monte Carlo Calculation
• Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds
• Ordering and multiple phase transitions in ultra-thin nickelate superlattices
• Doping-induced dimensional crossover and thermopower burst in Nb-doped SrTiO${}_3$ superlattices
• Electronic structure of the substitutional versus interstitial manganese in GaN
• Constraining density functional approximations to yield self-interaction free potentials
• Self-interaction effects in (Ga,Mn)As and (Ga,Mn)N
• Self-interaction correction with Wannier functions
• Interplay of charge-transfer and Mott-Hubbard physics approached by an efficient combination of self-interaction correction and dynamical mean-field theory
• Effect of electron correlations in Pd, Ni, and Co monowires
• Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: the Ti${}_4$O${}_7$ Magnéli phase
• Self-assembled cyclic oligothiophene nanotubes: electronic properties from a dispersion-corrected hybrid functional
• Exact Kohn-Sham eigenstates versus quasiparticles in simple models of strongly correlated electrons
• Large band offset as driving force of 2-dimensional electron confinement: the case of SrTiO${}_3$/SrZrO${}_3$ interface
• In2O3 doped with hydrogen: electronic structure and optical properties from the pseudopotential Self-Interaction Corrected Density Functional Theory and the Random Phase Approximation
• First Principles Electronic Structure of Mn doped GaAs, GaP, and GaN semiconductors
• A first principles study of wurtzite-structure MnO
• PyFLOSIC: Python-based Fermi-Löwdin orbital self-interaction correction
• Local self-interaction correction method with a simple scaling factor
• Electronic and magnetic properties of Ti4O7 predicted by self-interaction corrected density functional theory
• Forces and atomic relaxations in the pSIC approach with ultrasoft pseudopotentials
• Emergent flat-band physics in $d^{9-\delta }$ multilayer nickelates
• Understanding the origin of bandgap problem in transition and post-transition metal oxides
• Quasi-particle energy spectra in local reduced density matrix functional theory
• Breathing bands due to molecular order in CH3NH3PbI3
• Chain metallicity and antiferro-paramagnetism competition in underdoped YBa${}_2$Cu${}_3$O${}_{6+x}$: a first principles description
• Novel magneto-electric multiferroics from first-principles
• Fermi-surface pockets in $YB{a}_{2}C{u}_3{O}_{6.5}$ : A comparison of ab initio techniques
• Assessing the correlated electronic structure of lanthanum nickelates
• Conservation of dielectric constant upon amorphization in perovskite oxides
• Ferrimagnetism in 2D networks of porphyrin-X and -XO (X=Sc,...,Zn) with acetylene bridges
• Magnetization processes and existence of reentrant phase transitions in coupled spin-electron model on doubly decorated planar lattices
• Exchange parameters from approximate self-interaction correction scheme
• Mimicking Nanoribbon Behavior Using a Graphene Layer on SiC
• Noncollinear magnetic sampling method for paramagnetic Mott insulator MnO
• Multi-gap absorption in CaCu${}_3$Ti${}_4$O${}_{12}$ and the predictivity of ab initio methods
• The self-consistent charge density functional tight-binding (DFTB) theory study of carbon adatoms using tuned Hubbard U parameters
• Fermi-surface pockets in magnetic underdoped cuprates from first principles
• Effect of graphene substrate on the spectroscopic properties of photovoltaic molecules: role of the in-plane and out-of-plane pi-bonds